ID: ALA2146968

Max Phase: Preclinical

Molecular Formula: C67H102N14O10

Molecular Weight: 1263.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O

Standard InChI:  InChI=1S/C67H102N14O10/c1-41(2)31-51-61(86)72-47(19-9-25-68)58(83)77-52(35-42-15-5-3-6-16-42)65(90)81-30-14-24-56(81)64(89)75-50(22-12-28-71)60(85)79-54(40-67-37-44-32-45(38-67)34-46(33-44)39-67)62(87)73-48(20-10-26-69)59(84)78-53(36-43-17-7-4-8-18-43)66(91)80-29-13-23-55(80)63(88)74-49(21-11-27-70)57(82)76-51/h3-8,15-18,41,44-56H,9-14,19-40,68-71H2,1-2H3,(H,72,86)(H,73,87)(H,74,88)(H,75,89)(H,76,82)(H,77,83)(H,78,84)(H,79,85)/t44?,45?,46?,47-,48-,49-,50-,51-,52+,53+,54-,55-,56-,67?/m0/s1

Standard InChI Key:  NCRWPDBHZHBEQH-IXMVRCTNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1263.64

Molecular Weight (Monoisotopic): 1262.7903

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Kapoerchan VV, Knijnenburg AD, Keizer P, Spalburg E, de Neeling AJ, Mars-Groenendijk RH, Noort D, Otero JM, Llamas-Saiz AL, van Raaij MJ, van der Marel GA, Overkleeft HS, Overhand M..  (2012)  'Inverted' analogs of the antibiotic gramicidin S with an improved biological profile.,  20  (20): [PMID:22989907] [10.1016/j.bmc.2012.08.038]

Source

Source(1):

• Scientific Literature